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Physical Chemistry

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Theoretical and Computational Chemistry

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Saddle point

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4 results in Keywords: Saddle point

Theoretical and Computational Chemistry

Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance Function

Olli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson

Version 1 posted 21 October 2019

780

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Theoretical and Computational Chemistry

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 1 posted 30 August 2019

608

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Theoretical and Computational Chemistry

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Inter-Atomic Distances

Olli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson

Version 2 posted 22 October 2019

1,542

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Physical Chemistry

Sella, an open-source automation-friendly molecular saddle point optimizer

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 2 posted 27 July 2022

1,012

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